Probability distribution of the four-phase structure invariants of isomorphously related structure factors and its applications

The probability distribution of the four-phase structure invariants (4PSIs) involving four pairs of structure factors is derived by integrating the direct methods with isomorphous replacement (IR). A simple expression of the reliability parameter for 16 types of invariant is given in the case of a native protein and a heavy-atom derivative. Test calculations on a protein and its heavy-atom derivative using experimental diffraction data show that the reliability for 4PSI estimates is comparable with that for the three-phase structure invariants (3PSIs), and that a large-modulus invariants method can be used to improve the accuracy.

Chemical environment code and measure of molecular similarity

A new scheme for the code of chemical environments of compounds is described in this paper, and three molecular similarity methods have been used to select nearest neighbors from four different types of probe compounds. One of the methods is based on the C-13 NMR spectra. The second method is based on the code of chemical environments and molecular topological index A(x). The third approach, i.e. the Tanimoto coefficient, is also based on the code of chemical environments, but not to use the topological index. Five nearest neighbors for each probe compound using these three molecular similarity methods were determined and taken from the database of 7309 structures. The results indicate that the scheme of the chemical environment code and the method for similarity measure of intermolecules suggested in this study are reasonable. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

Bilayer formation of two chiral ferroelectric liquid crystal molecules at the air-water interface

The bilayer formation behavior of two chiral ferroelectric liquid crystal molecules at the air-water interface was studied.

A study of ion kinetic energy spectrometry of o(-), m(-), and p(-) diol benzene doubly charged ions and singly charged ions in gas phase

With Mass Analyzed Ion Kinetic Energy Spectrometry (MIKES), Collisional Induced Dissociation(CID), and Electron Capture Induced Decomposition(ECID) technigues, the doubly charged ions and singly charged ions from o(-), m(-), and p(-) diol benzene in the EI source have been studied. In terms of the values of the kinetic energy releases(T) of the charge separation reactions of the doubly charged ions and the estimated intercharge distances(R) of the exploding doubly charged ions the transition structures were proposed. Some structural information about the transition states was also obtained. It is of interest that the MIKES/CID spectra of singly charged ions [C6H6O2](+) from the three isomers are of significant differences.

苯二酚异构体双电荷离子和单电荷离子的动能谱研究

本文利用质量分析离子动能谱(MIKES)、碰撞诱导解离(CID)技术和电子捕获诱导解离(ECID)技术,研究了邻、间、对苯二酚分子在电子轰击质谱(EIMS)中产生的双电荷离子[C_6H_6O_2]~(2+),[C_6H_4O]~(2+)和单电荷离子[C_6H_6O_2]~+.根据测定的电荷分离反应动能释放值T和由此计算出的两电荷间距R,推测出过渡态的结构.有趣的是,可利用单电荷离子[C_6H_6O_2]~(+)的MIKES/CID谱区分苯二酚异构体.

稀土富勒烯提取液的激光解吸飞行时间质谱研究

采用激光解吸飞行时间质谱对含镧(La)、铈(Ce)、镨(Pr)、钕(Nd)、钐(Sm)、铕(Eu)、钆(Gd).铽(Tb)、镝(Dy)、钬(Ho)、铒(Er)、铥(Tm)、镱(Yb)等13种稀土富勒烯的提取液进行了研究.考察了正负谱、激光强度、底物以及质量歧视对分析结果的影响,并由此确定了最佳分析条件.结果表明,提取液中除了空心富勒烯外,还存在较多量的稀土富勒烯.通过对它们谱峰相对强度之间的比较,探讨了不同稀土元素嵌入富勒烯球笼的结构稳定性及溶解性能的差别以及产生这种差别的可能原因.

非均匀化稀土6063变形铝合金电解着色的研究

非均匀化稀土６０６３变形铝合金电解着色的研究王冰（中国科学院长春应用化学研究所，长春１３００２２）关键词：稀土均匀化６０６３变形铝合金电解着色１前言近年来关于稀土铝合金中细化组织、提高机械性能和加工性能的研究引起了人们广泛的关注。稀土在铝合金中的良好...

高温高压下立方氮化硼晶体的生长机制

在４．５～５．０ＧＰａ，１５００～１８００℃范围内，对在Ｌｉ基复合氮化物或氮硼化物的催化体系中以及其中添加Ｌｉ８ＳｉＮ４后合成ｃＢＮ进行了研究，探讨了ｃＢＮ晶体的表面构造和生长机制，研究了由六方氨化硼向立方氮化硼转变过程中硅的存在行为．本实验中合成的立方氮化硼为具有光泽的棕色透明单晶．

分子量对酞侧基聚芳醚酮熔体流变行为的影响

用锥权流变仪及ＤＳＣ的方法研究了５种不同分子量的酞侧基聚芳醚酮（ＰＥＫ—Ｃ）在低剪切速率区（１０－２－１０ｓ－１）的流变行为及其分子量与玻璃化转变温度（Ｔｇ）的关系．结果表明，样品的粘流活化能随分子量的增加而增大，Ｔｇ随分子量的变化是二个线性区，其交点值与所求的样品的临界分子量（Ｍｃ）值相对应．利用测得的零剪切粘度值（η０）首次求得了ＰＥＫ—Ｃ的临界分子量（Ｍｃ）值．同时也讨论了Ｍｃ与温度及η０和Ｔｇ与分子量的关系．

钆和镱对人红细胞膜脂及膜蛋白的作用

利用荧光偏振，自旋标标顺磁共振波谱和激光拉曼技术研究了钆和镱对人红细胞膜结构和功能的影响。结果表明，低浓度的Ｇｄ３＋（０．５μｍｏｌ／Ｌ）对（Ｎａ＋＋Ｋ＋）－ＡＴＰ酶和Ｍｇ２＋－ＡＴＰ酶有轻微的激活作用，而随着其浓度的增大，则明显抑制酶的活性，Ｇｄ３＋与Ｙｂ３＋和人红细胞膜作用后，降低膜脂流动性，并使膜蛋白酰胺Ｉ＇－α螺旋振动强度减弱．

不同热化学还原LiNbO_3：Ti或Mn晶体杂质电荷态和点缺陷

采用光学吸收和电子顺磁共振（ＥＳＲ）技术表征不同热化学还原ＬＩＮｂＯ３：Ｔｉ，Ｍｌｉ（ＬＮ：Ｔｉ，Ｍｎ）和纯的Ｌｉ／Ｎｂ＝０．９４５一致熔化ＬｉＮｂＯ３（ＬＮ）晶体的热力学还原习性．将ＬＮ：Ｔｉ（厚度为１ｍｍ）样品放在Ｌｉ２ＣＯ３中、６００℃、保温７ｈ，产生６９０ｕｒｎ（～１．８ｅＶ，Ｔ＝６７％）和峰值靠近７８５ｎｍ（Ｔ＝７１％）的７７０￣８１０ｎｍ光学吸收带，它们分别对应于Ｔｉ（３＋）的２Ｔ→２Ｅ跃迁以及室温稳定Ｆ＋心滞有一个电子的氧空位）．经真空１．２Ｐａ，８００℃２ｈ还原后，存在峰值为６７５ｎｍ（Ｔ＝５２％）的４８０～７８０ｎｍ平滑吸收带，它们是Ｔｉ（３＋）、Ｆ心和Ｆ＋心重叠吸收，但是，在Ａｒ气氛下、９００℃、８ｈ处理后，仅能看到峰值在６７５ｎｍ（Ｔ＝５２％）的６００～７８０ｎｍＴｉ（３＋）的弱吸收．来自未处理ＬＮ：Ｔｉ晶体的室温和Ｘ带的ＥＳＲ＄观察到ｇ＝４．３４８，共振磁场０．１５２ＴＨ（ｐ－ｐ）＝０．０１６３Ｔ微波吸收峰，以及四组精细结构Ｂ线（每一ｆｓ线是由６条超精细结构ｈｆｓ组成），ｇ值从３．４６０～１．６７９吸收，它们分别归为于晶体杂质Ｆｅ（３＋）和Ｍｎ（２＋）离子．真空还原后，Ｆｅ（３＋）的

含二羟基二苯酮热致液晶共聚酯的合成与表征（Ⅵ）──含二羟基二苯酮热致液晶共聚酯结晶结构的X射线衍射研究

以广角Ｘ－射线衍射（ＷＡＸＤ）对含二羟基二苯酮（ＢＨＰ）、对羟基苯甲酸（ＰＨＢＡ）、对苯二甲酸（ＴＰＡ）、问苯二酚（ＲＥＳ）的系列热致液品共聚酯进行了较为深入的研究，详细讨论了不同组成的共聚酯的结晶结构、结晶度、结晶颗粒大小等等。

聚氧化乙烯-聚苯乙烯-聚氧化乙烯三嵌段共聚物/聚苯醚共混物的相容性和结晶行为

本工作对聚氧化乙烯-聚苯乙烯-聚氧化乙烯(PEO-PS-PEO)三嵌段共聚物与聚苯醚(PPO)均聚物共混物的相容性及结晶行为进行了研究。结果表明,共混体系的相容性与嵌段共聚物中苯乙烯段的含量有关,PS含量越高,PPO与共聚物PS段的相容性越好。共混体系的结晶行为也明显不同于一般均聚物共混体系。在DSC降温结晶过程中最多可出现三个结晶峰。

SERRS OF PHTHALOCYANINE DERIVATIVES LB MONOLAYER

SERRS of copper tetrakis(2,4-ditert-penthyl phenoxy) Phthalocyanine LB monolayer on Ag island film and RRS of the compound in solid state have been obtained. On comparison between the spectra, it is proposed that the macrocycle of the molecule on the Ag substrate is oriented parallel to the surface.

酞菁化合物LB单分子膜的SERRS

酞菁类化合物具有优良的光电特性,选择适当的取代侧链可得到稳定的LB成膜材料,可望在微电子器件等方面获得重要的应用.本工作观测了四-4-(2,4-二特戊基苯氧基)酞菁铜(CuPc(Dt-PP)_4)在银岛膜上的LB单分子层的表面增强共振拉曼散射(SERRS)光谱。比较其固体粉末的共振拉曼散射(RRS)光谱,讨论了酞菁铜分子大环在载片表面的取向及其可能的原因。1 实验CuPc(Dt-PP)_4样品由陈文启等合成,经元素分析、IR、NMR、色谱等研究确认其结构如图1所示.银岛膜用真空蒸镀法制备在玻璃载片上。用同时蒸镀在铜网上的银膜的透射电